Search found 2252 matches
- Wed Jun 14, 2023 6:05 pm
- Forum: VTSTTools
- Topic: NEB convergence problems
- Replies: 3
- Views: 4124
Re: NEB convergence problems
I have a somewhat different take on the issue. I'm going to attach 3 tests that I did. In SrAgO3, I used the conservative settings of IOPT=3 TIMESTEP=0.05. After 132 iterations (it is still running) the force on the climbing image has increased from 0.15 up to 0.54 eV/Ang and the barrier remains ove...
- Sat Jun 10, 2023 11:51 pm
- Forum: VTSTTools
- Topic: Request for Assistance with CINEB Calculations.
- Replies: 2
- Views: 4004
Re: Request for Assistance with CINEB Calculations.
I will need to see a calculation where it has completed at least one NEB geometry optimization - what you posted does not have any forces on the images. Other problems: You did not link in our VTST code and so any tags relation to IOPT or LCLIMB will not be considered. Your molecule has frozen coord...
- Wed Jun 07, 2023 1:50 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 9039
Re: Stuck NEB calculation
You have to download all of the scripts and add it to your path. You might also need to add the directory to your PYTHONPATH ; that is what you need for scripts to be able to import python modules, such as aselite. By the way, you can also do this through ase.
- Tue Jun 06, 2023 9:18 pm
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 9039
Re: Stuck NEB calculation
The two scripts work the same way. For IDPP, see: https://wiki.fysik.dtu.dk/ase/tutorials/neb/idpp.html
- Mon Jun 05, 2023 10:08 pm
- Forum: VTSTTools
- Topic: Migration barrier unexpected too large
- Replies: 2
- Views: 3721
Re: Migration barrier unexpected too large
The problem is that you have not linked our vtstcode into your vasp binary. So what is happening is that you have turned off vasp optimization with IBRION=3, POTIM=0 but then don't have the vtst code to do the optimization with your IOPT tag. So the reason that the barrier is so high is because it i...
- Mon Jun 05, 2023 1:53 am
- Forum: VTSTTools
- Topic: error while creating NEB images
- Replies: 3
- Views: 3911
Re: error while creating NEB images
It looks fine to me; perhaps your visualizer is showing atoms jumping due to the periodic images?
- Mon Jun 05, 2023 1:50 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 9039
Re: Stuck NEB calculation
If you look at image 04, you will see that the migrating Li atom is sitting right on top of another atom. This calculation will never converge. You need a more sensible initial band. One option is to choose a sensible intermediate (04) structure and make two bands that you can put together. Another ...
- Sun Jun 04, 2023 5:19 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 9039
Re: Stuck NEB calculation
I don't understand the structure of the files that you sent. I'm expecting a main directory with your INCAR, POTCAR, KPOINTS, and then a set of directories: 00, 01, ... NN, with POSCAR files and OUTCAR files. Then I can see the results of your calculation and what might be wrong. The li4toli3_NEB su...
- Sun Jun 04, 2023 12:10 am
- Forum: VTSTTools
- Topic: Stuck NEB calculation
- Replies: 10
- Views: 9039
Re: Stuck NEB calculation
If you post a .tar.gz of the calculation, I can take a look at it.
- Thu May 25, 2023 11:33 pm
- Forum: VTSTTools
- Topic: Vacancy migration
- Replies: 6
- Views: 5762
Re: Vacancy migration
Normally one would talk about a free energy difference, but let's just assume that the energy is the key component of free energy for solids. So a negative formation energy of a material means that the material is more stable than your reference components. That does not mean that the material is st...
- Thu May 25, 2023 10:38 pm
- Forum: VTSTTools
- Topic: Vacancy migration
- Replies: 6
- Views: 5762
Re: Vacancy migration
No, even if the overall formation energy is negative, that is not what's important: if the vacancy formation energy is negative the system will be unstable to vacancy formation.
- Wed May 24, 2023 8:24 pm
- Forum: VTSTTools
- Topic: Vacancy migration
- Replies: 6
- Views: 5762
Re: Vacancy migration
So first, the vacancy formation energy should be positive in the sense that it costs energy to make a vacancy in a material. If it was negative, the material would not be thermodynamically stable. In terms of a vacancy diffusion barrier, 7 eV sounds pretty high, but I don't know what the material is...
- Tue May 02, 2023 4:56 pm
- Forum: VTSTTools
- Topic: Error reading item 'IOPT' from file INCAR.
- Replies: 9
- Views: 25258
Re: Error reading item 'IOPT' from file INCAR.
IOPT should be an integer; I see it set as 0.2 in your INCAR.
- Wed Apr 26, 2023 1:51 am
- Forum: Bader
- Topic: About the atomic partitioning volume
- Replies: 3
- Views: 21544
Re: About the atomic partitioning volume
Ah, yes, I see what you mean! Ok, I have no idea what the code will do if the atoms in the CHGCAR being analyzed and the reference are different - I just never considered that as a possibility. Ideally our code should flag that as an error and not allow it, but again, I just didn't think about that ...
- Tue Apr 25, 2023 1:00 pm
- Forum: Bader
- Topic: About the atomic partitioning volume
- Replies: 3
- Views: 21544
Re: About the atomic partitioning volume
The way that you have described how you are determining atomic spins looks correct to me. The atomic volumes should only depend upon the CHGCAR_sum file and not the CHGCAR_spin. Maybe double check the test where you found this was not the case. If you are pretty sure of your result, I would like to ...